LAMMPS (09 Jan 2020)
# 2d Lennard-Jones melt and subsequent energy minimization

units		lj
dimension	2
atom_style	atomic

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box block 0 20 0 20 -0.1 0.1
create_box	1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 800 atoms
  create_atoms CPU = 0.000379 secs
mass		1 1.0

velocity	all create 5.0 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_modify	shift yes

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
fix		2 all enforce2d

#dump		1 all atom 100 dump.min

#dump		2 all image 50 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 50 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

thermo		100

run		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.057 | 3.057 | 3.057 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            5    -2.461717            0     2.532033    5.0190509 
     100    3.2788864  -0.74311698            0    2.5316708    15.912832 
     200    3.3041082  -0.77000277            0    2.5299752    15.602653 
     300    3.3840228  -0.84859211            0    2.5312006    15.188203 
     400    3.3916063  -0.85694601            0    2.5304208    15.383853 
     500    3.3136052  -0.77935263            0    2.5301106    15.833296 
     600    3.3888915  -0.85213743            0     2.532518    15.162759 
     700    3.2123675  -0.67642318            0    2.5319289    16.310565 
     800    3.3016275  -0.76569171            0    2.5318087    15.639335 
     900    3.4639203  -0.92788002            0    2.5317104    14.765912 
    1000    3.3256788  -0.79078181            0    2.5307399    15.599298 
Loop time of 0.15409 on 1 procs for 1000 steps with 800 atoms

Performance: 2803556.363 tau/day, 6489.714 timesteps/s
97.5% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.094416   | 0.094416   | 0.094416   |   0.0 | 61.27
Neigh   | 0.041223   | 0.041223   | 0.041223   |   0.0 | 26.75
Comm    | 0.003956   | 0.003956   | 0.003956   |   0.0 |  2.57
Output  | 0.000253   | 0.000253   | 0.000253   |   0.0 |  0.16
Modify  | 0.010146   | 0.010146   | 0.010146   |   0.0 |  6.58
Other   |            | 0.004096   |            |       |  2.66

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify	delay 0 every 1 check yes

#dump_modify	1 every 25

thermo		50
min_style	fire
min_modify	alpha0 0.10 integrator verlet
minimize	0.0 1.0e-6 10000 10000
  Parameters for fire: 
    dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin    integrator halfstepback relaxbox relaxbox_mod relaxbox_rate ptol 
     0.1        20    1.1      0.5    0.1        0.99   10 0.02        verlet          yes 
Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes
Step Temp E_pair E_mol TotEng Press 
    1000            0  -0.79078181            0  -0.79078181     12.79527 
    1050  0.078268931   -2.7183168            0   -2.6401457  -0.41989487 
    1100  0.004111801   -2.8430419            0   -2.8389353   -1.3043522 
    1150  0.005000915   -2.8768555            0   -2.8718608   -1.2706615 
    1200   0.00221302   -2.8879134            0   -2.8857032   -1.2778479 
    1250 0.00043036592   -2.8939906            0   -2.8935608    -1.268974 
    1300 0.0014677683   -2.8992098            0   -2.8977439   -1.2905094 
    1350 0.00093281043   -2.9019313            0   -2.9009996   -1.2653586 
    1400 0.0005425017   -2.9060403            0   -2.9054984   -1.2368252 
    1450 6.0662419e-05   -2.9065294            0   -2.9064688   -1.2376477 
    1500 3.8768552e-05   -2.9066587            0   -2.9066199   -1.2235528 
    1550 4.8205498e-06   -2.9066767            0   -2.9066719   -1.2267388 
    1600 3.7010898e-07   -2.9066803            0     -2.90668   -1.2280952 
    1650 9.3344403e-09   -2.9066807            0   -2.9066806     -1.22862 
    1700 3.595307e-09   -2.9066807            0   -2.9066807   -1.2285492 
    1750 2.7152688e-11   -2.9066807            0   -2.9066807   -1.2285418 
    1800 2.9643465e-12   -2.9066807            0   -2.9066807   -1.2285402 
    1850 8.8599324e-15   -2.9066807            0   -2.9066807   -1.2285389 
    1900 8.1537037e-15   -2.9066807            0   -2.9066807   -1.2285389 
    1919 1.8744314e-15   -2.9066807            0   -2.9066807   -1.2285389 
Loop time of 0.172896 on 1 procs for 919 steps with 800 atoms

98.8% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
       -0.790781812776     -2.90668068533     -2.90668068533
  Force two-norm initial, final = 1905.47 9.38529e-07
  Force max component initial, final = 343.392 2.3828e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 919 919

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.14136    | 0.14136    | 0.14136    |   0.0 | 81.76
Neigh   | 0.009759   | 0.009759   | 0.009759   |   0.0 |  5.64
Comm    | 0.001941   | 0.001941   | 0.001941   |   0.0 |  1.12
Output  | 0.000313   | 0.000313   | 0.000313   |   0.0 |  0.18
Modify  | 0.002814   | 0.002814   | 0.002814   |   0.0 |  1.63
Other   |            | 0.01671    |            |       |  9.66

Nlocal:    800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    320 ave 320 max 320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    7003 ave 7003 max 7003 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7003
Ave neighs/atom = 8.75375
Neighbor list builds = 51
Dangerous builds = 0
Total wall time: 0:00:00
